CID 19863012

3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Structural Information

Molecular Formula
C10H8N2O5
SMILES
C1C(ON=C1C2=CC=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H8N2O5/c13-10(14)9-5-7(11-17-9)6-3-1-2-4-8(6)12(15)16/h1-4,9H,5H2,(H,13,14)
InChIKey
YNFNUXHAUWHDHQ-UHFFFAOYSA-N
Compound name
3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

236.04332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05060 146.7
[M+Na]+ 259.03254 153.3
[M-H]- 235.03604 152.0
[M+NH4]+ 254.07714 161.5
[M+K]+ 275.00648 148.5
[M+H-H2O]+ 219.04058 144.2
[M+HCOO]- 281.04152 168.9
[M+CH3COO]- 295.05717 180.0
[M+Na-2H]- 257.01799 153.1
[M]+ 236.04277 145.3
[M]- 236.04387 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe